6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline

C30H32N6 — CID 11496610

IUPAC6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
InChIKeyAVEVJMZJJJDOCI-UHFFFAOYSA-N
MW476.63 g/mol
LogP5.79
Rot. Bonds4

About 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline

6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline (PubChem CID 11496610) has the molecular formula C30H32N6 and a molecular weight of 476.63 g/mol. Its IUPAC name is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline.

Molecular Properties

Compound Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
PubChem CID11496610
Molecular FormulaC30H32N6
Molecular Weight476.63 g/mol
Exact Mass476.27
IUPAC Name6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline
SMILESCC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
InChIInChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34)
InChIKeyAVEVJMZJJJDOCI-UHFFFAOYSA-N
XLogP5.79
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The IUPAC name of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline (CID 11496610) is 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline.
What is the SMILES notation for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The canonical SMILES for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline is CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1.
What is the InChIKey of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
The InChIKey is AVEVJMZJJJDOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6/c1-30(2,3)23-10-8-22(9-11-23)29-33-25-5-4-6-27(28(25)34-29)36-17-15-35(16-18-36)20-21-7-12-24-26(19-21)32-14-13-31-24/h4-14,19H,15-18,20H2,1-3H3,(H,33,34).
What are the key properties of 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline?
6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline has a molecular weight of 476.63 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[2-(4-tert-butylphenyl)-1H-benzimidazol-4-yl]piperazin-1-yl]methyl]quinoxaline is sourced from PubChem (CID 11496610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).